benzyl 4-formylpiperidine-1-carboxylate

C14H17NO3 — CID 2776272

IUPACbenzyl 4-formylpiperidine-1-carboxylate
SMILESO=CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
InChIKeyZJQMLJFHCKTCSF-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.23
Rot. Bonds3

About benzyl 4-formylpiperidine-1-carboxylate

benzyl 4-formylpiperidine-1-carboxylate (PubChem CID 2776272) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl 4-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-formylpiperidine-1-carboxylate
PubChem CID2776272
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl 4-formylpiperidine-1-carboxylate
SMILESO=CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
InChIKeyZJQMLJFHCKTCSF-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-formylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-formylpiperidine-1-carboxylate (CID 2776272) is benzyl 4-formylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-formylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-formylpiperidine-1-carboxylate is O=CC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-formylpiperidine-1-carboxylate?
The InChIKey is ZJQMLJFHCKTCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2.
What are the key properties of benzyl 4-formylpiperidine-1-carboxylate?
benzyl 4-formylpiperidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-formylpiperidine-1-carboxylate is sourced from PubChem (CID 2776272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).